Basic information
- CAS
104855-17-6- Standard SMILES
C=CC[N+]1([C@H]2CC3C4CC[C@H]5C[C@H](O)[C@@H](N6CCCCC6)C[C@]5(C)C4CC[C@]3(C)C2)CCCCC1.[Br-]- InChIKey
NRDDMHOUXLIEJZ-JCMXEUMWSA-M- Molecular formula
- C32H55BrN2O
- Average molar mass
- 563.7 g/mol
- Monoisotopic mass
- 562.34978
Overview
structure given in first source
Names & identifiers
- Preferred name
- Org 7678
- IUPAC
- (2S,3S,5S,10S,13R,16S)-10,13-dimethyl-2-piperidin-1-yl-16-(1-prop-2-enylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol bromide
- English name
- (2S,3S,5S,10S,13R,16S)-10,13-dimethyl-2-(1-piperidyl)-16-(1-prop-2-eny l-3,4,5,6-tetrahydro-2H-pyridin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,1 7-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol bromide
- Molecular formula
- C32H55BrN2O
- Molecular weight
- 563.6959
Names & synonyms
Org 7678104855-17-6Org-7678RefChem:168486SCHEMBL1650502DTXSID90909250Piperidinium, 1-((2beta,3alpha,5alpha,16beta)-3-hydroxy-2-(1-piperidinyl)androstan-16-yl)-1-(2-propenyl)-, bromide2-(Piperidin-1-yl)-16-[1-(prop-2-en-1-yl)piperidin-1-ium-1-yl]androstan-3-ol bromide(8xi,9xi,14xi)-2beta-(Piperidin-1-yl)-16beta-[1-(prop-2-en-1-yl)piperidin-1-ium-1-yl]-5alpha-androstan-3alpha-ol bromide(2S,3S,5S,10S,13R,16S)-10,13-dimethyl-2-(1-piperidyl)-16-(1-prop-2-eny l-3,4,5,6-tetrahydro-2H-pyridin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,1 7-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol bromide
Database identifiers
- CAS
104855-17-6- PubChem CID
- 128693
- DTXSID
DTXSID90909250
Properties
Computed structural properties
- Topological polar surface area
- 23.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 770
Chemistry & industry
Suppliers2 total
HONEST JOY HOLDINGS LIMITED[email protected]
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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